Identification
Name(3r)-1-Acetyl-3-Methylpiperidine
Accession NumberDB01742  (EXPT00079)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 141.2108
Monoisotopic: 141.115364107
Chemical FormulaC8H15NO
InChI KeyXKFPNHDGLSYZRC-SSDOTTSWSA-N
InChI
InChI=1S/C8H15NO/c1-7-4-3-5-9(6-7)8(2)10/h7H,3-6H2,1-2H3/t7-/m1/s1
IUPAC Name
1-[(3R)-3-methylpiperidin-1-yl]ethan-1-one
SMILES
C[[email protected]@H]1CCCN(C1)C(C)=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Peptidyl-prolyl cis-trans isomerase AProteinunknownNot AvailableHumanP62937 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility139.0 mg/mLALOGPS
logP0.91ALOGPS
logP0.63ChemAxon
logS-0.01ALOGPS
pKa (Strongest Basic)0.018ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.87 m3·mol-1ChemAxon
Polarizability16.56 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.985
Blood Brain Barrier+0.9952
Caco-2 permeable+0.7615
P-glycoprotein substrateSubstrate0.5462
P-glycoprotein inhibitor INon-inhibitor0.838
P-glycoprotein inhibitor IINon-inhibitor0.9869
Renal organic cation transporterInhibitor0.5225
CYP450 2C9 substrateNon-substrate0.8587
CYP450 2D6 substrateNon-substrate0.5
CYP450 3A4 substrateSubstrate0.5274
CYP450 1A2 substrateNon-inhibitor0.6936
CYP450 2C9 inhibitorNon-inhibitor0.8794
CYP450 2D6 inhibitorNon-inhibitor0.9101
CYP450 2C19 inhibitorNon-inhibitor0.6179
CYP450 3A4 inhibitorNon-inhibitor0.9792
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9637
Ames testNon AMES toxic0.8466
CarcinogenicityNon-carcinogens0.9257
BiodegradationReady biodegradable0.7837
Rat acute toxicity1.8808 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9068
hERG inhibition (predictor II)Non-inhibitor0.8531
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as n-acylpiperidines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassPiperidines
Direct ParentN-acylpiperidines
Alternative ParentsTertiary carboxylic acid amides / Acetamides / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
SubstituentsN-acyl-piperidine / Acetamide / Tertiary carboxylic acid amide / Carboxamide group / Azacycle / Carboxylic acid derivative / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsN-acylpiperidine (CHEBI:39688 )

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Virion binding
Specific Function:
PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides.
Gene Name:
PPIA
Uniprot ID:
P62937
Uniprot Name:
Peptidyl-prolyl cis-trans isomerase A
Molecular Weight:
18012.42 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
Drug created on June 13, 2005 07:24 / Updated on September 01, 2017 10:43